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	hartrees
Energy at 0K	-244.812164
Energy at 298.15K
HF Energy	-244.569166
Nuclear repulsion energy	124.109181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3230	1.59
2	A'	3126	3126	1.71
3	A'	1505	1505	12.32
4	A'	1441	1441	0.93
5	A'	1404	1404	70.23
6	A'	1151	1151	0.33
7	A'	921	921	5.06
8	A'	658	658	21.67
9	A'	598	598	4.04
10	A"	3260	3260	0.05
11	A"	1627	1627	249.25
12	A"	1493	1493	47.89
13	A"	1129	1129	11.17
14	A"	479	479	0.82
15	A"	39	39	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.326	0.000
N2	-0.012	0.168	0.000
H3	1.047	-1.630	0.000
H4	-0.494	-1.664	0.904
H5	-0.494	-1.664	-0.904
O6	0.001	0.734	-1.099
O7	0.001	0.734	1.099

	C1	N2	H3	H4	H5	O6	O7
C1		1.4947	1.0884	1.0849	1.0849	2.3346	2.3346
N2	1.4947		2.0865	2.0990	2.0990	1.2356	1.2356
H3	1.0884	2.0865		1.7870	1.7870	2.8080	2.8080
H4	1.0849	2.0990	1.7870		1.8087	3.1628	2.4555
H5	1.0849	2.0990	1.7870	1.8087		2.4555	3.1628
O6	2.3346	1.2356	2.8080	3.1628	2.4555		2.1972
O7	2.3346	1.2356	2.8080	2.4555	3.1628	2.1972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.220	C1	N2	O7	117.220
N2	C1	H3	106.688	N2	C1	H4	107.857
N2	C1	H5	107.857	H3	C1	H4	110.617
H3	C1	H5	110.617	H4	C1	H5	112.928
O6	N2	O7	125.530

All results from a given calculation for CH₃NO₂ (Methane, nitro-)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.331
2	N	0.092
3	H	0.189
4	H	0.188
5	H	0.188
6	O	-0.163
7	O	-0.163

	x	y	z	Total
	0.019	-3.773	0.000	3.773
CHELPG
AIM
ESP

	x	y	z
x	3.051	-0.048	0.000
y	-0.048	4.581	0.000
z	0.000	0.000	5.648

<r²>	65.003
(<r²>)^1/2	8.062

All results from a given calculation for CH3NO2 (Methane, nitro-)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

States and conformations

All results from a given calculation for CH₃NO₂ (Methane, nitro-)